2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid

C9H9F3O3 — CID 162617615

IUPAC2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C9H9F3O3/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h2,4H,1,3,5H2,(H,13,14)
InChIKeyJZPVTRPLNVEGDF-UHFFFAOYSA-N
MW222.16 g/mol
LogP2.60
Rot. Bonds3

About 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid

2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 162617615) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid
PubChem CID162617615
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESO=C(O)CC1=CCCC(OC(F)(F)F)=C1
InChIInChI=1S/C9H9F3O3/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h2,4H,1,3,5H2,(H,13,14)
InChIKeyJZPVTRPLNVEGDF-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid (CID 162617615) is 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid is O=C(O)CC1=CCCC(OC(F)(F)F)=C1.
What is the InChIKey of 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
The InChIKey is JZPVTRPLNVEGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h2,4H,1,3,5H2,(H,13,14).
What are the key properties of 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid?
2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 222.16 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 162617615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).